methyl 2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)acetate

• ChemBase编号: 562370
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(ncc(cn1)CNCC(=O)OC)c1cc(ccc1)C
• Canonical SMILES: COC(=O)CNCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C15H17N3O2/c1-11-4-3-5-13(6-11)15-17-8-12(9-18-15)7-16-10-14(19)20-2/h3-6,8-9,16H,7,10H2,1-2H3
• InChIKey: RILKNPVRYDPSDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)acetate
• IUPAC传统名: methyl 2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)acetate
• 别名: methyl ({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8530426
• LogD (pH = 7.4): 2.0291789
• Log P: 2.0319576
• 摩尔折射率: 87.2763 cm^3
• 极化性: 30.23166 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -1.55
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6